Compile Data Set for Download or QSAR
Found 25 Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50008036
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataKi:  1.30nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM19992(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
Affinity DataKi:  2.20nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM26066(2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-fluorophe...)
Show SMILES Fc1ccc(cc1)-c1n(Cc2ccc(F)cc2Cl)nc2c(cccc12)C(F)(F)F
Show InChI InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2
Affinity DataKi:  14nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM19993(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
Affinity DataKi:  41nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50465712(CHEMBL4284414)
Show SMILES CCOC(=O)c1ccc(CN(Cc2ccc(cc2)-c2cccc(c2)S(C)(=O)=O)S(=O)(=O)c2c(C)cc(C)cc2C)o1
Show InChI InChI=1S/C31H33NO7S2/c1-6-38-31(33)29-15-14-27(39-29)20-32(41(36,37)30-22(3)16-21(2)17-23(30)4)19-24-10-12-25(13-11-24)26-8-7-9-28(18-26)40(5,34)35/h7-18H,6,19-20H2,1-5H3
Affinity DataKi:  352nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515025(CHEMBL4464514)
Show SMILES C[C@H](CCC(=O)NCCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C51H65N3O8S/c1-29(36-15-16-37-34-28-43(58)42-25-33(57)18-20-50(42,3)38(34)19-21-49(36,37)2)8-17-46(59)52-22-6-4-5-7-23-53-48(63)54-30-9-12-39-35(24-30)47(60)62-51(39)40-13-10-31(55)26-44(40)61-45-27-32(56)11-14-41(45)51/h9-14,24,26-27,29,33-34,36-38,42-43,55-58H,4-8,15-23,25,28H2,1-3H3,(H,52,59)(H2,53,54,63)/t29-,33-,34+,36-,37+,38+,42+,43+,49-,50-/m1/s1
Affinity DataKi:  7.34E+3nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515031(CHEMBL4528250)
Show SMILES CC(C)(C)OC(=O)N1Cc2cn[nH]c2C(C)(C)C1
Show InChI InChI=1S/C13H21N3O2/c1-12(2,3)18-11(17)16-7-9-6-14-15-10(9)13(4,5)8-16/h6H,7-8H2,1-5H3,(H,14,15)
Affinity DataKi:  1.00E+4nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515029(CHEMBL4468234)
Show SMILES COC(=O)c1ccc2CN(CCn12)C(=O)OC(C)(C)C
Show InChI InChI=1S/C14H20N2O4/c1-14(2,3)20-13(18)15-7-8-16-10(9-15)5-6-11(16)12(17)19-4/h5-6H,7-9H2,1-4H3
Affinity DataKi:  1.60E+4nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515032(CHEMBL4524585)
Show SMILES COC(=O)CC1CC2CC(F)(F)C(C1)N2Cc1ccccc1
Show InChI InChI=1S/C17H21F2NO2/c1-22-16(21)9-13-7-14-10-17(18,19)15(8-13)20(14)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3
Affinity DataKi:  1.80E+4nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515027(CHEMBL4522789)
Show SMILES CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1
Show InChI InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3
Affinity DataKi:  2.80E+4nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515035(CHEMBL4558077)
Show SMILES CC(C)(C)OC(=O)N1CC2CC(CO)CC2C1
Show InChI InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-6-10-4-9(8-15)5-11(10)7-14/h9-11,15H,4-8H2,1-3H3
Affinity DataKi:  3.50E+4nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50355501(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
Affinity DataKi:  4.50E+4nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM398051(US10322118, Entry 9)
Show SMILES Oc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
Affinity DataKi:  6.20E+4nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM23448(BUTYLPARABEN | Butyl paraben | Nipabutyl | butyl 4...)
Show SMILES CCCCOC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
Affinity DataKi:  6.60E+4nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515033(CHEBI:38957 | CHEMBL3183502)
Show SMILES Oc1ccc(Sc2ccc(O)cc2)cc1
Show InChI InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
Affinity DataKi:  6.80E+4nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515022(CHEMBL4483515)
Show SMILES CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h2-3,8H,4-7,9,17H2,1H3
Affinity DataKi:  9.90E+4nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515030(CHEMBL4442070)
Show SMILES CCOC(=O)c1cn2nc[nH]c(=O)c2c1C(C)C
Show InChI InChI=1S/C12H15N3O3/c1-4-18-12(17)8-5-15-10(9(8)7(2)3)11(16)13-6-14-15/h5-7H,4H2,1-3H3,(H,13,14,16)
Affinity DataKi:  1.40E+5nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515024(CHEMBL4558933)
Show SMILES CC(=O)c1c(C)ccc2ccccc12
Show InChI InChI=1S/C13H12O/c1-9-7-8-11-5-3-4-6-12(11)13(9)10(2)14/h3-8H,1-2H3
Affinity DataKi:  1.53E+5nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM36299(4-chlorophenol)
Show SMILES Oc1ccc(Cl)cc1
Show InChI InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
Affinity DataKi:  1.69E+5nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50167952(3-chlorophenol | CHEMBL41172)
Show SMILES Oc1cccc(Cl)c1
Show InChI InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
Affinity DataKi:  1.84E+5nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515034(CHEMBL4456484)
Show SMILES Brc1nn(C2CCCCO2)c2ncccc12
Show InChI InChI=1S/C11H12BrN3O/c12-10-8-4-3-6-13-11(8)15(14-10)9-5-1-2-7-16-9/h3-4,6,9H,1-2,5,7H2
Affinity DataKi:  2.09E+5nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515026(CHEMBL4573961)
Show SMILES CC(C)(C)OC(=O)N1Cc2cn[nH]c2C1
Show InChI InChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-5-7-4-11-12-8(7)6-13/h4H,5-6H2,1-3H3,(H,11,12)
Affinity DataKi:  2.25E+5nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM93021(Indole-6-carboxylate | Indole-7-carboxylate)
Show SMILES COC(=O)c1ccc2cc[nH]c2c1
Show InChI InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-6,11H,1H3
Affinity DataKi:  3.02E+5nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515023(CHEMBL4561202)
Show SMILES COc1ccc(OC)c(Cl)c1
Show InChI InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
Affinity DataKi:  4.76E+5nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

Curated by ChEMBL
LigandPNGBDBM50515028(CHEMBL4522284)
Show SMILES Brc1ccc2NC(=O)OCc2c1
Show InChI InChI=1S/C8H6BrNO2/c9-6-1-2-7-5(3-6)4-12-8(11)10-7/h1-3H,4H2,(H,10,11)
Affinity DataKi: >5.00E+5nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair